高等学校化学学报

高等学校化学学报 ›› 2013, Vol. 34 ›› Issue (11): 2546.doi: 10.7503/cjcu20130696

• 物理化学 • 上一篇    下一篇

链式多Li掺杂分子H(HC==N-Li)nH(n=1~6)的NLO性质及链长依赖性

白杨, 王家军, 周中军, 李莹, 吴迪, 李志儒, 孙家锺   

  1. 吉林大学理论化学研究所, 理论计算化学国家重点实验室, 长春 130021
  • 收稿日期:2013-07-22 出版日期:2013-11-10 发布日期:2013-09-02
  • 作者简介:李志儒,男,博士,教授,博士生导师,主要从事量子化学研究,E-mail:lzr@jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:21173098,21173095和21303066)资助.

NLO Property for the Multi Li-doped Chain Molecules H(HC=N-Li)nH(n=1-6) and Dependence of Chain Length

BAI Yang, WANG Jia-Jun, ZHOU Zhong-Jun, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China
  • Received:2013-07-22 Online:2013-11-10 Published:2013-09-02

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摘要：

对链式多Li掺杂体系H(HCN-Li)nH(n=1~6)的结构与性质进行了研究. 发现随着链长n的增大, 体系中有两类分子出现. 当n=1, 2时, 由于额外电子轨道是空的, 从而形成了Li 盐分子; 而当n=3~6时, 额外电子轨道是占据的, 从而形成了具有大范围额外电子云的多Li电子化物分子. 对于系列体系H(HCN-Li)nH(n=1~6), 其非线性光学(NLO)性质的依赖性呈现阶梯式增长的规律, 即静态第一超极化率β0的次序为2179, 2776(n=1, 2)< 5492, 5487(n=3, 4)< 15235, 15377(n=5, 6), 表明增加Li原子掺杂数是提高NLO响应的新途径.

关键词: 掺杂效应, 电子化物, 超极化率, 链长依赖性

Abstract:

The alkali-metal doped system with excess electron is a new kind of potential materials having large non-linear optical(NLO) response. The structures and properties of the multi Li-doped chain molecules H(HCN-Li)nH(n=1-6) were reported in this paper. Interestingly, with the increasing of chain length n, two kinds of molecules emerge. For n=1 and 2, the Li-salt molecules are formed because the excess electron orbitals are unoccupied. But for n=3-6, excess electron orbitals are occupied and multi-Li electrides with wide-range excess electron cloud are formed. For the multi Li-doped chain system, the dependence on NLO properties is unordinary stepped increase, 2179, 2776(n=1, 2)<5492, 5487(n=3, 4)<15235, 15377(n=5, 6). It demonstrates that multi-Li doping can generate wide-range excess electron cloud and large NLO response. The new knowledge enriches the design ideas for NLO materials.

Key words: Doping effect, Electride, Hyperpolarizability, Chain length dependence

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